Computational Study of the Mass, Volume and Surface

International Journal of New Chemistry, 2018, 5 (1), 419-426 S. pourkarim et al

Online ISSN 2383-188X Open Access

Computational Study of the Mass, Volume and Surface Effects on

the Energetic Properties of RDX derivatives with Different

Fullerenes (C20, C24 and C60)

Somayeh Pourkarim* and Hamideh Shahzad

Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran *Corresponding Author e-mail Address: [email protected]

Received 6 March 2018; Accepted 10 April 2018; Published 30 April 2018

Abstract

In this study derivatives of energetic matter RDX with Fullerenes has different carbon in

different temperature conditions, by Using density functional theory Were studied. For this

purpose, at the first, the materials were geometrical optimized, then the calculation related to

thermodynamic parameters on all of them were done. Then the process of changes

parameters dependents on energy including capacity specific heat, enthalpy, entropy, Gibbs

free energy towards Molecular mass, volume molecule, measured level in this study at

Certain temperature, relative to each other Was evaluated.

.

Keywords: Density Functional Theory, Fullerene, C20, C24, C60, RDX and Explosives

1. Introduction

the first time in 1899 years by henning Germany for medical purposes was prepared. its importance as an

explosive was marked by Herez in 1920. Herez direct prepare RDX suggested by having nitrous Hexamin.

But low efficiency, process was expensive and for mass production wasn't suitable .

Hill in Pykatny Arsenal in 1925 found the production process RDX that its efficiency was 68%.

more improvements in the production of RDX till 1940 wasn't done until Minser a continuous method for

Submit the manuscript to www.ijnc.ir Page 11

. International Journal of New Chemistry, 2018, 5 (1), 11-17

Published online March 2018 in http://www.ijnc.ir/. Original

Article



production of RDX Raised and Res and Shisler from Canada offered process that need to Hexamin wasn't as

raw matter. at the same time Bachmann process for producing RDX developed of Hexamin which had the

highest return . Bachmann's products as RDX type B had been known and contains 8 to 12 percent was

impurity. Later using The physical properties of this impurity, explosive HMX that as Aktvzhn also was

known, found development. In this study derivatives of energetic matter RDX with Fullerenes has different

carbon in different temperature conditions, by Using density functional theory Were studied [1-2].

Fig(1): images have been optimized RDX , RDX C204

Table (1): Some chemical properties calculated at the level of B3lyp/6-31g for material RDX ، RDX C20 ،

RDX C24 ، RDX C60

Temperature=298.15K , pressure=1 atm

RDX RDX C20 C24 RDX C60 RDX ENERGY(au) -880.703152 -1627.18088 -1776.05429 -3124.06228 E HOMO(eV) -8.63 -10.66 -9.92 -9.01 E LUMO (eV) 5.13 -3.95 -4.55 -2.85

Dipole Moment (debye) 3.60 13.26 18.29 3.91 Weight(amu) 222.117 461.329 509.373 941.769 Volume(A3) 160.53 367.09 429.55 746.71

Area (A2) 192.71 344.46 385.31 570.66 ZPE (KJ/mol) 427.43 744.09 729.82 1514.25

H° (au) -880.528656 -1626.87988 -1775.75354 -3123.45752 CV (J/mol) 186.55 331.79 433.8 602.59 S° (J/mol) 433.17 542.89 624.17 694.72

G° (au) -880.577846 -1626.94153 -1775.82442 -3123.53641

2. Calculations and results:

study computational derivatives of energetic matter RDX with Fullerenes has different carbon, by Using density

functional theory Were studied, the operation using Gaussian software and Gauss View was done. The

compounds at first by Using density function theory in the series ( 6 - 31 g) were optimized then IR studies in order

to calculate the thermodynamic parameters related to the process has been done. all calculations at the level

of B3lyp / 6 - 31 g 300 temperature to 400 K and 1 atm has been done. The results of calculations showed with

RDX RDX C20 C24 RDX C60 RDX



increase of molecular mass, molecular volume and the level of molecules of matter RDX to an

explosive derivatives with different nanostructures has similar carbon capacity specific heat will increase and Of

course internal energy is also low [2 - 4 ].

Fig(2): chart of compare molecular mass, internal energy and capacity specific heat of explosives RDX and

its derivatives were used with Fullerenes has different carbon

Fig(3): chart compare of molecular volume internal energy and capacity specific heat of explosives RDX and its derivatives were used with Fullerenes has different carbon

Fig(4): chart compare of molecular level internal energy and capacity specific heat ofexplosives RDX and its derivatives were used Fullerenes has different carbon



Fig(5): chart compare of enthalpy, molecular mass and capacity specific heat of explosives RDX and its derivatives

were used with nanostructures Fullerene has different carbon

Fig (6) chart compare of free energy Gibbs Muley, molecular mass and capacity specific heat of explosives RDX and

its derivatives were used with Fullerenes has different carbon

Fig(7) chart compare of Muley entropy, molecular mass and capacity specific heat of explosives RDX and its

derivatives were used with Fullerenes has different carbon



Also study of results of obtained from calculations showed with increase of molecular mass , from the matter of RDX to explosive derivatives with Fullerenes has different carbon, capacity specific heat will increase,

But increase molecular,mass, rate enthalpy Muley and free energy Gibbs Muley decreases [ 5 - 6 ].

Also study of entropy Muley showed with increase of molecular mass , molecular volume and the level of molecules

. ( from the matter RDX to explosive derivatives with different nanostructures has similar carbon will increase [7] 7

3. calculation and study Special heat capacity CV at different temperatures

By using of Gaussian software 98 capacity specific heat CV for explosive RDX and its derivatives with different

nanostructures has similar carbon were used in this study in temperature range 300 to 400 K, every

10 degree once was calculated.

Table(2): changes capacity specific heat of explosives RDX and its derivatives with different nanostructures Fullerene has different carbon in different temperatures

Cv(J/mol.K)

Temperature RDX RDX C20 C24 RDX C60 RDX

300 187.2671 333.7288 436.0358 607.077

310 191.1575 344.1805 448.0039 631.2314

320 195.0306 354.5894 459.8101 655.1978

330 198.8871 364.9433 471.4482 678.952

340 202.727 375.2304 482.9129 702.4724

350 206.5499 385.4403 494.1996 725.7396

360 210.355 395.5628 505.3044 748.7361

370 214.1412 405.5888 516.2238 771.4465

380 217.9069 415.5098 526.9551 793.8569

390 221.6505 425.3182 537.4959 815.955

400 225.3701 435.007 547.8444 837.73



and its derivatives RDX explosives of for VC specific heatcapacity changes diagramFig(8)

used with different nanostructures Fullerene has different carbon in different temperatures

values changes capacity specific heat CV in explosives RDX and its derivatives with different

nanostructures has similar carbon used in different temperatures shows that, with the addition of nanostructures to

the explosive matter RDX in different temperatures capacity specific heat CV in all cases towards the raw matter

have increased and on the other hand in all cases were studied with increases temperature capacity special heat will

increases. Fig( 8).

4. Discussion and deduction

the results of calculations shows that explosives RDX after the addition of nanostructures Fullerenes has

different carbon to it capacity specific heat its derivatives increases, on the other hand, different derivatives

with to increase the amount of capacity specific heat them at different temperatures below trend shows:

Cv RDX C60>Cv RDX C24> Cv RDX C20> Cv RDX

because the number of carbons in nanostructures were used in this research were considered different, So the

resulting derivatives molecular mass is different, and according to the figure of each of nanostructures, the

amount of the volume and the level of molecules derivatives nanostructures is different, on the other hand,

changes the volume of the molecules of different structures of nano derivatives with the number of similar

carbon the process below shows:

V RDX C60>VRDX C24> V RDX C20> V RDX

and also compare the level of molecules nano derivatives of different structures with the number of similar

carbon below shows:



A RDX C60>A RDX C24> A RDX C20> A RDX

compare the incremental process amount of capacity specific heat, the volume and the level of molecules

nano derivatives of different structures with the number of different carbon and coordination together they

show in different conditions with the increase molecular mass the volume and the surface of molecule the

amount of capacity specific heat molecule will increase [8-12].

We know the capacity specific heat CV is the amount of heat that give to a mole of matter till its

temperature increase one degrees, Obviously whatever matter be energetic its capacity specific heat value

CV is less. so the result is taken whatever molecules nano derivatives of different fullerene structures with

the number of different carbon with explosive RDX has the molecular mass, volume and the surface are

more the resulting product energy is low Table ( 1 )

Compare the values other thermodynamic parameters Case Study in this research the aforementioned

results will confirm.

Acknowledgment

We are appreciating and thanking Islamic Azad University of Yeager-e-Imam Khomeini (Rah) Share Rey.

References:

[1] R. Kavlock, K. Boekelheide, R. Chapin, M. Cunningham, E. Faustman, P. Foster, M. Golub, P.

Williams, T. Zacharewski, Reprod. Toxicol., 16, 453 (2002).

[2] T. G. Fox, P. J. Flory, J. Appl. Phys., 21, 581, (1950).

[3] M. R. Jalali Sarvestani, R. Ahmadi, Int. J. New. Chem., 4, 400-408, (2018).

[4] G. J. Price, polymer., 31, 1745 (1990).

[5] R. Kavlock, K. Boekelheide, R. Chapin, M. Cunningham, E. Faustman, P. Foster, M. Golub,

P.Williams, T. Zacharewski, Reprod. Toxicol., 16, 721 (2002).

[6] M. R. Jalali Sarvestani, R. Ahmadi, Int. J. New. Chem., 5, 409 (2018).

[7] L. shemshaki, R. Ahmadi, Int. J. New. Chem., 2, 247 (2015).

[8] R. Ahmadi, A. Rezaie asl, Int. J. New. Chem., 1, 189 (2015).

[9] R. Bari, P. Moradi, M. Ghaleh Ghobadi, Int. J. New. Chem., 2 239 (2015).

[10] R.V. Cartwright, Propellant. Explosive. Pyrotechnics., 20, 51(2015).

[11] R. Ahmadi, M. R. Jalali Sarvestani, Int. J. Bio-Inorg. Hybrid. Nanomater., 6, 239 (2017).

[12] R. Ahmadi, Int. J. Nano. Dimens., 8, 250 (2017).

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Computational Study of the Mass, Volume and Surface